CID 153446246

C22H19BN2O8P+ — CID 153446246

IUPAC—
SMILES[B][P+](C=C)(OCc1cc(OCC#C)ccc1[N+](=O)[O-])OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H19BN2O8P/c1-4-11-30-19-7-9-21(24(26)27)17(13-19)15-32-34(23,6-3)33-16-18-14-20(31-12-5-2)8-10-22(18)25(28)29/h1-2,6-10,13-14H,3,11-12,15-16H2/q+1
InChIKeyFMOWLGJXERVIJZ-UHFFFAOYSA-N
MW481.19 g/mol
LogP4.34
Rot. Bonds13

About CID 153446246

CID 153446246 (PubChem CID 153446246) has the molecular formula C22H19BN2O8P+ and a molecular weight of 481.19 g/mol.

Molecular Properties

Compound NameCID 153446246
PubChem CID153446246
Molecular FormulaC22H19BN2O8P+
Molecular Weight481.19 g/mol
Exact Mass481.10
IUPAC Name—
SMILES[B][P+](C=C)(OCc1cc(OCC#C)ccc1[N+](=O)[O-])OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H19BN2O8P/c1-4-11-30-19-7-9-21(24(26)27)17(13-19)15-32-34(23,6-3)33-16-18-14-20(31-12-5-2)8-10-22(18)25(28)29/h1-2,6-10,13-14H,3,11-12,15-16H2/q+1
InChIKeyFMOWLGJXERVIJZ-UHFFFAOYSA-N
XLogP4.34
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene
CID 157174600
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene
CID 11195307
(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 167376398
2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole
CID 157323853
[5-(methoxymethoxy)-2-nitrophenyl]methyl-trimethylsilane
CID 11587103
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene
CID 164960551
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene
CID 2716784

Frequently Asked Questions

What is the IUPAC name of CID 153446246?
The IUPAC name of CID 153446246 (CID 153446246) is not available.
What is the SMILES notation for CID 153446246?
The canonical SMILES for CID 153446246 is [B][P+](C=C)(OCc1cc(OCC#C)ccc1[N+](=O)[O-])OCc1cc(OCC#C)ccc1[N+](=O)[O-].
What is the InChIKey of CID 153446246?
The InChIKey is FMOWLGJXERVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BN2O8P/c1-4-11-30-19-7-9-21(24(26)27)17(13-19)15-32-34(23,6-3)33-16-18-14-20(31-12-5-2)8-10-22(18)25(28)29/h1-2,6-10,13-14H,3,11-12,15-16H2/q+1.
What are the key properties of CID 153446246?
CID 153446246 has a molecular weight of 481.19 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446246 is sourced from PubChem (CID 153446246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).